GENERAL INFO

Title: 000225189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Br2N2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -831.841596611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -0.0329 2.2017 2.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4483 -137.5914 -150.4957 -10.4419 -0.1881 0.1908

JOB |

Energies

Energy Value Units
SCF Done: -831.841592518 Eh
Zero-point correction 0.310980 Eh
Thermal correction to Energy 0.333200 Eh
Thermal correction to Enthalpy 0.334144 Eh
Thermal correction to Gibbs Free Energy 0.254727 Eh
Sum of electronic and zero-point Energies -831.530612 Eh
Sum of electronic and thermal Energies -831.508393 Eh
Sum of electronic and thermal Enthalpies -831.507449 Eh
Sum of electronic and thermal Free Energies -831.586865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0000 2.2019 2.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6844 -136.3516 -148.8914 -7.8696 -0.0024 0.0054

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